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Theoretical evaluation of the inhibition properties of two thiophene derivatives on corrosion of carbon steel in acidic media

  1. G. Gece*

Article first published online: 20 MAR 2012

DOI: 10.1002/maco.201106482

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How to Cite

Gece, G. (2012), Theoretical evaluation of the inhibition properties of two thiophene derivatives on corrosion of carbon steel in acidic media. Materials and Corrosion. doi: 10.1002/maco.201106482

Author Information

  1. Department of Chemistry, Faculty of Natural Sciences, Architecture and Engineering, Bursa Technical University, Bursa 16200 (Turkey)

*Department of Chemistry, Faculty of Natural Sciences, Architecture and Engineering, Bursa Technical University, Bursa 16200 (Turkey).

Publication History

  1. Article first published online: 20 MAR 2012
  2. Manuscript Accepted: 23 JAN 2012
  3. Manuscript Received: 21 DEC 2011

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Keywords:

  • corrosion inhibitor, quantum chemical calculations;
  • thiophene

Abstract

The density functional theory at the B3LYP/6-311G++(d,p) basis set level calculations were performed on two thiophene derivatives used as corrosion inhibitors, namely 2-methylthiophene and 2-(aminomethyl)thiophene, to investigate the correlation between its molecular structure and the corresponding inhibition efficiency (IE%). Quantum chemical parameters such as the highest occupied molecular orbital energy (EHOMO), the lowest unoccupied molecular orbital energy (ELUMO), energy gap (ΔE), dipole moment (µ), electronegativity (χ), hardness (η), and the fraction of electrons transferred from the inhibitor molecule to the metal surface (ΔN), have been calculated. A good correlation between the theoretical data and the experimental results was found.

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